3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea

C25H31F3N6O3 — CID 171401175

IUPAC3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea
SMILESCCN(C(=O)NC(CCC(F)(F)F)C1CC1)[C@H](C)c1cnc(OC)c(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C25H31F3N6O3/c1-5-34(24(35)32-19(16-6-7-16)8-9-25(26,27)28)15(2)17-12-18(22(36-3)30-13-17)20-14-33-11-10-29-21(33)23(31-20)37-4/h10-16,19H,5-9H2,1-4H3,(H,32,35)/t15-,19?/m1/s1
InChIKeyCJGQPNGYBYNDBC-NYRJJRHWSA-N
MW520.56 g/mol
LogP5.02
Rot. Bonds10

About 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea

3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea (PubChem CID 171401175) has the molecular formula C25H31F3N6O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea
PubChem CID171401175
Molecular FormulaC25H31F3N6O3
Molecular Weight520.56 g/mol
Exact Mass520.24
IUPAC Name3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea
SMILESCCN(C(=O)NC(CCC(F)(F)F)C1CC1)[C@H](C)c1cnc(OC)c(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C25H31F3N6O3/c1-5-34(24(35)32-19(16-6-7-16)8-9-25(26,27)28)15(2)17-12-18(22(36-3)30-13-17)20-14-33-11-10-29-21(33)23(31-20)37-4/h10-16,19H,5-9H2,1-4H3,(H,32,35)/t15-,19?/m1/s1
InChIKeyCJGQPNGYBYNDBC-NYRJJRHWSA-N
XLogP5.02
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.56
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea?
The IUPAC name of 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea (CID 171401175) is 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea.
What is the SMILES notation for 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea?
The canonical SMILES for 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea is CCN(C(=O)NC(CCC(F)(F)F)C1CC1)[C@H](C)c1cnc(OC)c(-c2cn3ccnc3c(OC)n2)c1.
What is the InChIKey of 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea?
The InChIKey is CJGQPNGYBYNDBC-NYRJJRHWSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-5-34(24(35)32-19(16-6-7-16)8-9-25(26,27)28)15(2)17-12-18(22(36-3)30-13-17)20-14-33-11-10-29-21(33)23(31-20)37-4/h10-16,19H,5-9H2,1-4H3,(H,32,35)/t15-,19?/m1/s1.
What are the key properties of 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea?
3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea has a molecular weight of 520.56 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropyl-4,4,4-trifluorobutyl)-1-ethyl-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-3-pyridinyl]ethyl]urea is sourced from PubChem (CID 171401175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).